1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide

C15H21BrN2O4 — CID 87099156

IUPAC1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide
SMILESC#CCOCC(N)(COCC#C)COCC#C.NC(=O)CBr
InChIInChI=1S/C13H17NO3.C2H4BrNO/c1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;3-1-2(4)5/h1-3H,7-12,14H2;1H2,(H2,4,5)
InChIKeyXUEJPZCRUDUEQP-UHFFFAOYSA-N
MW373.25 g/mol
LogP-0.50
Rot. Bonds10

About 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide

1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide (PubChem CID 87099156) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide.

Molecular Properties

Compound Name1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide
PubChem CID87099156
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide
SMILESC#CCOCC(N)(COCC#C)COCC#C.NC(=O)CBr
InChIInChI=1S/C13H17NO3.C2H4BrNO/c1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;3-1-2(4)5/h1-3H,7-12,14H2;1H2,(H2,4,5)
InChIKeyXUEJPZCRUDUEQP-UHFFFAOYSA-N
XLogP-0.50
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide?
The IUPAC name of 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide (CID 87099156) is 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide.
What is the SMILES notation for 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide?
The canonical SMILES for 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide is C#CCOCC(N)(COCC#C)COCC#C.NC(=O)CBr.
What is the InChIKey of 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide?
The InChIKey is XUEJPZCRUDUEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C2H4BrNO/c1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;3-1-2(4)5/h1-3H,7-12,14H2;1H2,(H2,4,5).
What are the key properties of 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide?
1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide has a molecular weight of 373.25 g/mol, XLogP of -0.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide is sourced from PubChem (CID 87099156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).